N-[2-(furan-2-yl)ethyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 625617
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCCc1ccco1
• InChI: InChI=1S/C17H21N5O2/c1-12(2)16-18-7-8-22(16)11-13-10-15(21-20-13)17(23)19-6-5-14-4-3-9-24-14/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: GILOGGLESNTSKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.649223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.736867
• LogD (pH = 7.4): 1.5366639
• Log P: 1.5778011
• 摩尔折射率: 91.2011 cm^3
• 极化性: 33.766117 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -5.06
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6